MMsINC Database Search


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MMsINC code: MMs01294568

Type: Neutral
Formula: C₁₈H₁₄N₃+

SMILES:

[nH+]1c(c2n(C=CC=C2)c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C18H13N3/c1-2-7-14(8-3-1)17-16-10-4-5-12-21(16)18(20-17)15-9-6-11-19-13-15/h1-13H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1725 kcal/mol

Physical Properties
Molecular Weight: 272.331 g/mol	logS: -4.73513	SlogP: 3.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0739333	Sterimol/B1: 2.90826	Sterimol/B2: 3.0627	Sterimol/B3: 3.48092
Sterimol/B4: 7.42549	Sterimol/L: 15.025

Surface and Volume Properties
Accessible surface: 512.363	Positive charged surface: 333.976	Negative charged surface: 178.387	Volume: 275.5
Hydrophobic surface: 450.783	Hydrophilic surface: 61.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01294569
ENAMINE-ZINC03172001